1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide

C5H8F2N4O2S — CID 103943225

IUPAC1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
SMILESCC(NS(=O)(=O)C(F)F)c1ncn[nH]1
InChIInChI=1S/C5H8F2N4O2S/c1-3(4-8-2-9-10-4)11-14(12,13)5(6)7/h2-3,5,11H,1H3,(H,8,9,10)
InChIKeyJYNUJZJCOZWQJZ-UHFFFAOYSA-N
MW226.21 g/mol
LogP0.01
Rot. Bonds4

About 1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide

1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide (PubChem CID 103943225) has the molecular formula C5H8F2N4O2S and a molecular weight of 226.21 g/mol. Its IUPAC name is 1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
PubChem CID103943225
Molecular FormulaC5H8F2N4O2S
Molecular Weight226.21 g/mol
Exact Mass226.03
IUPAC Name1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
SMILESCC(NS(=O)(=O)C(F)F)c1ncn[nH]1
InChIInChI=1S/C5H8F2N4O2S/c1-3(4-8-2-9-10-4)11-14(12,13)5(6)7/h2-3,5,11H,1H3,(H,8,9,10)
InChIKeyJYNUJZJCOZWQJZ-UHFFFAOYSA-N
XLogP0.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide (CID 103943225) is 1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide is CC(NS(=O)(=O)C(F)F)c1ncn[nH]1.
What is the InChIKey of 1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide?
The InChIKey is JYNUJZJCOZWQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2N4O2S/c1-3(4-8-2-9-10-4)11-14(12,13)5(6)7/h2-3,5,11H,1H3,(H,8,9,10).
What are the key properties of 1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide?
1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide has a molecular weight of 226.21 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 103943225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).